About 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 131751150) has the molecular formula C37H64O7
and a molecular weight of 620.91 g/mol. Its IUPAC name is 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.
Molecular Properties
| Compound Name | 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
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| PubChem CID | 131751150 |
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| Molecular Formula | C37H64O7 |
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| Molecular Weight | 620.91 g/mol |
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| Exact Mass | 620.47 |
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| IUPAC Name | 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
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| SMILES | CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1 |
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| InChI | InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12- |
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| InChIKey | MEZMFFSHBLPWKU-SEYXRHQNSA-N |
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| XLogP | 8.11 |
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| TPSA | 110.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.91 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one (CID 131751150) is 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCC/C=C\CCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is MEZMFFSHBLPWKU-SEYXRHQNSA-N. The full InChI is InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12-.
What are the key properties of 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one?
5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 620.91 g/mol, XLogP of 8.11, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-hydroxy-11-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 131751150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).